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How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry.

08:00 EDT 14th August 2019 | BioPortfolio

Summary of "How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry."

This article presents the computation of both inter- and intramolecular hydrogen bond strengths from first principles. Quantum chemical calculations conducted at the dispersion-corrected density functional theory level including free energy and solvation contributions are conducted for (i) one-to-one hydrogen-bonded complexes of alcohols to N-methyl pyrrolidinone measured by an infrared spectroscopy method and (ii) a set of experimental intramolecular hydrogen bond-forming phenol and pyrrole compounds, with intramolecular hydrogen bond strengths derived from a nuclear magnetic resonance method. The computed complexation free energies in solution show a correlation to experiment of R2 = 0.74 with a root mean square error of 4.85 kJ mol1. The intramolecular hydrogen bonding free energies in solution show a correlation of R2 = 0.79 with a root mean square error of 5.51 kJ mol1. The results of this study can be used as a guide on how to build reliable quantum chemical databases for computed hydrogen bonding strengths.

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This article was published in the following journal.

Name: Journal of chemical information and modeling
ISSN: 1549-960X
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